1H-1,2,4-Triazol-3(2H)-one

Introduction

CAS No. :	930-33-6	MDL No. :	MFCD01311031
Formula :	C2H3N3O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	85.06	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	19.21
TPSA :	61.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.15
Log Po/w (XLOGP3) :	-0.79
Log Po/w (WLOGP) :	-0.9
Log Po/w (MLOGP) :	-1.24
Log Po/w (SILICOS-IT) :	1.36
Consensus Log Po/w :	-0.34

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.49
Solubility :	27.8 mg/ml ; 0.326 mol/l
Class :	Very soluble
Log S (Ali) :	-0.02
Solubility :	80.5 mg/ml ; 0.947 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.66
Solubility :	18.5 mg/ml ; 0.218 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.0

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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